***************************************************** ***************************************************** The numerical atomic orbitals were generated by the variational optimization with OpenMX, and a patch work with mpao. A set of contraction coefficients can be found below. ***************************************************** ***************************************************** number.optpao 2 # # N_opt.dat, N5.0opt1.pao # # # N2_opt.dat, N5.0opt2.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name N5.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile N5.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 7 max.occupied.N 2 total.electron 7.0 valence.electron 5.0 # # parameters for solving 1D-differential equations # grid.xmin -7.6 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 2.8 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 9000 # default=4000 grid.num.output 500 # default=2000 # # SCF # scf.maxIter 60 # default=40 scf.Mixing.Type Simple # Simple|GR-Pulay scf.Init.Mixing.Weight 0.10 # default=0.300 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.800 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-13 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 3 Blochl.projector.num 4 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 0.95 # default=smallest_cutoff_vps local.origin.ratio 3.80 # default=3.0 log.deri.RadF.calc on # ON|OFF log.deri.MinE -2.0 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 50 # default=50 ghost.check off # ON|OFF # # Core electron density for partial core correction # pcc.ratio=rho_core/rho_V, # pcc.ratio.origin = rho_core(orgin)/rho_core(ip) # charge.pcc.calc on # ON|OFF pcc.ratio 0.14 # default=1.0 pcc.ratio.origin 7.00 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 5.0 # default=5.0 (Bohr) height.of.wall 20000.0 # default=4000.0 (Hartree) rising.edge 0.2 # default=0.5(Bohr),r1=rc-rising.edge search.LowerE -3.000 # default=-3.000 (Hartree) search.UpperE 80.000 # default=20.000 (Hartree) num.of.partition 3000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -14.0955176652761 n= 2 l= 0 -0.6575799743561 n= 2 l= 1 -0.2324417202886 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -30.2035204401302 Ekin = 54.4233395282361 EHart = 26.0847013470747 Exc = -6.5926573705828 Eec = -128.3489579660069 Etot = Ekin + EHart + Exc + Eec Etot = -54.4335744612789 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.65758662662622 l mu 0 1 0.30551531779811 l mu 0 2 1.37403196270271 l mu 0 3 2.94644770394588 l mu 0 4 4.96960438529853 l mu 0 5 7.40495373639782 l mu 0 6 10.21769158124030 l mu 0 7 13.39187137171746 l mu 0 8 16.94481764308399 l mu 0 9 20.91316605495230 l mu 0 10 25.32146529064542 l mu 0 11 30.17115254063787 l mu 0 12 35.45126956306413 l mu 0 13 41.15133153622215 l mu 0 14 47.26754851801373 l mu 1 0 -0.23244460952813 l mu 1 1 0.44734047168157 l mu 1 2 1.47834261401791 l mu 1 3 2.97646033315501 l mu 1 4 4.92984127244515 l mu 1 5 7.33777968898653 l mu 1 6 10.20003164648469 l mu 1 7 13.51352796594248 l mu 1 8 17.27168794191677 l mu 1 9 21.46558338215281 l mu 1 10 26.08644352260114 l mu 1 11 31.12846839848510 l mu 1 12 36.59041633999949 l mu 1 13 42.47474033666134 l mu 1 14 48.78472872817581 l mu 2 0 0.49218501277249 l mu 2 1 1.34855540189311 l mu 2 2 2.64021460724708 l mu 2 3 4.37471164114929 l mu 2 4 6.55140757042145 l mu 2 5 9.16661343283587 l mu 2 6 12.21778611445403 l mu 2 7 15.70411196953374 l mu 2 8 19.62595583148874 l mu 2 9 23.98394509042882 l mu 2 10 28.77808728226153 l mu 2 11 34.00724969814607 l mu 2 12 39.66915231312799 l mu 2 13 45.76082835396728 l mu 2 14 52.27934108782245 l mu 3 0 0.87950426102096 l mu 3 1 2.02966205164196 l mu 3 2 3.59128531153508 l mu 3 3 5.57979024802894 l mu 3 4 8.00293497615146 l mu 3 5 10.86451555804469 l mu 3 6 14.16490573399843 l mu 3 7 17.90197398873784 l mu 3 8 22.07200616482943 l mu 3 9 26.67091906497890 l mu 3 10 31.69550746383105 l mu 3 11 37.14424012046265 l mu 3 12 43.01723545443436 l mu 3 13 49.31549487688299 l mu 3 14 56.03991936749279 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15